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MATLAB-code
ASE database
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age
Time since creation
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
energy
Total energy
eV
fmax
Maximum force
eV/Ang
formula
Chemical formula
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
natoms
Number of atoms
pbc
Periodic boundary conditions
perms_num
smax
Maximum stress on unit cell
eV/Ang
3
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 226-250 out of 414
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Username
✕
Energy
✕
Mass
✕
226
C
60
H
24
mse-gucc
-616.283
744.852
227
C
60
H
24
mse-gucc
-616.152
744.852
228
C
60
H
24
mse-gucc
-620.305
744.852
229
C
60
H
24
mse-gucc
-617.566
744.852
230
C
60
H
24
mse-gucc
-618.516
744.852
231
C
60
H
24
mse-gucc
-610.662
744.852
232
C
60
H
24
mse-gucc
-608.357
744.852
233
C
60
H
24
mse-gucc
-608.136
744.852
234
C
60
H
24
mse-gucc
-610.742
744.852
235
C
60
H
24
mse-gucc
-610.665
744.852
236
C
60
H
24
mse-gucc
-612.616
744.852
237
C
60
H
24
mse-gucc
-614.754
744.852
238
C
60
H
24
mse-gucc
-616.042
744.852
239
C
60
H
24
mse-gucc
-619.679
744.852
240
C
60
H
24
mse-gucc
-611.845
744.852
241
C
60
H
24
mse-gucc
-606.473
744.852
242
C
60
H
24
mse-gucc
-618.524
744.852
243
C
60
H
24
mse-gucc
-620.445
744.852
244
C
60
H
24
mse-gucc
-620.444
744.852
245
C
60
H
24
mse-gucc
-619.256
744.852
246
C
60
H
24
mse-gucc
-609.075
744.852
247
C
60
H
24
mse-gucc
-608.408
744.852
248
C
60
H
24
mse-gucc
-609.751
744.852
249
C
60
H
24
mse-gucc
-608.018
744.852
250
C
60
H
24
mse-gucc
-620.781
744.852
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